GNOFm20

GNOFm20#

Warning: MAD value is too high for system 32 in set MB16-43 and was excluded
Warning: MAD value is too high for system 10 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 27 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 6 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 28 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 22 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 14 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 34 in set HAL59 and was excluded
Warning: MAD value is too high for system 23 in set HAL59 and was excluded
Warning: MAD value is too high for system 8 in set HAL59 and was excluded
Warning: MAD value is too high for system 53 in set W4-11 and was excluded
Warning: MAD value is too high for system 1 in set YBDE18 and was excluded
Warning: MAD value is too high for system 5 in set YBDE18 and was excluded
Warning: MAD value is too high for system 13 in set YBDE18 and was excluded
Warning: MAD value is too high for system 3 in set YBDE18 and was excluded

Mean Absolute Deviation (MAD) of the set

  • Computed as the sum of all Absolute Deviations (AD) divided by 100 (the number of reactions on the set).


MAD ‘Slim16’ = ‘10.38’ kcal/mol

Loading BokehJS ...
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/fromnumeric.py:3860: RuntimeWarning: Mean of empty slice.
  return _methods._mean(a, axis=axis, dtype=dtype,
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/_methods.py:145: RuntimeWarning: invalid value encountered in scalar divide
  ret = ret.dtype.type(ret / rcount)